[Wien] case.QTL

[Jorissen Kevin]

last entry is the interstitial.
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Michael Gurnett
Verzonden: vr 18-3-2005 18:03
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] case.QTL


I've been looking at the case.qtl file, and have a couple of questions. Firstly, for a system of 35 atoms, why is there a 36 entry which only seems to hold a a value to reach up to unity. Is this all it is meant to do. Also I've been looking in to the idea of creating a script that will remove all bands in the band plots that don't have significant contributions from a given list of atoms, so that for example only bands that are due to the upper most surface layer are shown by plot band structure. Would it be possible to do this by simply setting all atoms not of interest to 0 in QTL before running spaghetti. Would be nice to remove all bulk like bands.
 
Thank you
 
Mick
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Michael Gurnett
Dept. of Physics,
Inst. of Engineering Sciences, Physics and Mathematics,
Karlstad University,
S-651 88 Karlstad, SWEDEN
Tel. +46 54 700 2175, Fax. +46 54 700 1829,
Mobile phone +46 70 590 6495
E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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